1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-(4H-1,2,4-triazol-4-yl)propan-1-one

• ChemBase ID: 693724
• Molecular Formular: C14H20N4O
• Molecular Mass: 260.3348
• Monoisotopic Mass: 260.16371128
• SMILES: N1(C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1)C(=O)CCn1cnnc1
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1)CCn1cnnc1
• InChI: InChI=1S/C14H20N4O/c19-14(3-4-17-8-15-16-9-17)18-6-12-10-1-2-11(5-10)13(12)7-18/h8-13H,1-7H2/t10-,11+,12-,13+
• InChIKey: ANSGYJDHLNATRU-MPZDIEGVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-3-(4H-1,2,4-triazol-4-yl)propan-1-one
• IUPAC Traditional name: 1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
• Synonyms: (1R*,2R*,6S*,7S*)-4-[3-(4H-1,2,4-triazol-4-yl)propanoyl]-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.2999717
• LogD (pH = 7.4): -0.29969954
• Log P: -0.29969606
• Molar Refractivity: 73.1033 cm^3
• Polarizability: 27.402544 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.79
• LOG S: -1.77
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3